MRChem-v1.0.0-alpha1: Pre-release

Features

• Hartree-Fock
• Kohn-Sham DFT (LDA/GGA/hybrid)
• Restricted (closed-shell) and unrestricted
• External electric field
• Ground state energy
• Dipole moment
• Quadrupole moment
• Polarizability (static/dynamic)
• Magnetizability
• NMR shielding
• Density/orbital plots

MRChem v0.2.2: Bugfix release

Fixed

• Updated MRCPP to v1.0.2
• OpenMPI error with complex data types